LAMMPS (27 Oct 2021)
# monolayer MoS2
units      	metal
boundary   	p p f
processors	* * 1

atom_style 	atomic
read_data       single_layer_MoS2.data
Reading data file ...
  triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  768 atoms
  read_data CPU = 0.043 seconds

mass            * 32.065	# mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
mass            1 95.94		# mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg

########################## Define potentials ################################
pair_style      sw/mod maxdelcs 0.25 0.35
pair_coeff      * * tmd.sw.mod Mo S S
Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
#########################################################################

### Simulation settings ####
timestep        0.001
velocity        all create 300.0 12345

############################

# Output
thermo          500
thermo_style    custom step etotal pe ke temp
thermo_modify   lost warn

###### Run molecular dynamics ######
fix             thermostat all nve
run             5000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.158796
  ghost atom cutoff = 5.158796
  binsize = 2.579398, bins = 30 18 78
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair sw/mod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.466 | 3.466 | 3.466 Mbytes
Step TotEng PotEng KinEng Temp 
       0   -899.28605   -929.02881    29.742759          300 
     500   -899.28626   -922.45519    23.168929    233.69313 
    1000   -899.29247   -925.86547    26.573002    268.02828 
    1500   -899.27957   -916.95478    17.675214    178.28084 
    2000   -899.28171   -918.38728    19.105573    192.70814 
    2500   -899.28732   -922.50423     23.21691    234.17709 
    3000   -899.28195   -918.74112    19.459174    196.27473 
    3500   -899.27944   -918.03105    18.751604    189.13784 
    4000   -899.28397   -920.50737    21.223397    214.06955 
    4500   -899.28386   -919.79154    20.507685    206.85053 
    5000   -899.28077   -918.78947    19.508698    196.77425 
Loop time of 5.84317 on 1 procs for 5000 steps with 768 atoms

Performance: 73.932 ns/day, 0.325 hours/ns, 855.700 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6796     | 5.6796     | 5.6796     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026354   | 0.026354   | 0.026354   |   0.0 |  0.45
Output  | 0.0014959  | 0.0014959  | 0.0014959  |   0.0 |  0.03
Modify  | 0.090437   | 0.090437   | 0.090437   |   0.0 |  1.55
Other   |            | 0.04524    |            |       |  0.77

Nlocal:        768.000 ave         768 max         768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        354.000 ave         354 max         354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      20480.0 ave       20480 max       20480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20480
Ave neighs/atom = 26.666667
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:06
